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Introduction
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Final Remark
Contents
Index
Tutorial
Subsections
Introduction
Prerequisites
Pseudopotential Files
The Basics: Running CPMD, Input and Outputs
Wavefunction Optimization
Required Files
Input File Structure
Output File Format
Other Output Files
Choosing the Plane Wave Cutoff
Relation between Plane Wave Cutoff and Pseudopotential Files
Geometry Optimization
Car-Parrinello Molecular Dynamics
Converged Wavefunction
Input for CP Dynamics
CP Dynamics Output
Some Commented CPMD Job Examples
Electron Structure and Wavefunction Properties
Required Files
Single Point Calculation
Electron Density, Electrostatic Potential, Electron Localization Function(ELF)
Canonical Orbitals, Unoccupied Orbitals
Dipole Moment, Atomic Charges
Projection on Atomic Orbitals, Population Analysis, etc.
Localized Orbitals, Wannier Centers
Methods to Compute the Ground State Wavefunction
Vibrational Spectra
Calculation of Vibrational Spectra
Prerequisites
Finite Differences
Point Group Symmetry
Linear Response
Pre-calculated Hessian
Generic Linear Response Kernel
Path-Integral MD
Preparing the Input
Initial State of the System
Path Integral MD Simulation
Analyzing the Output
Further Job Types
Costas Bekas 2008-09-04
